N'-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N'-[2-(cyclohex-1-en-1-yl)ethyl]-N,N-dimethylbutanediamide

• ChemBase编号: 368939
• 分子式: C31H43N5O3
• 平均质量: 533.70482
• 单一同位素质量: 533.33659026
• SMILES: c1(c(CN(C(=O)CCC(=O)N(C)C)CCC2=CCCCC2)cc2c(n1)ccc(c2)C)N1CCN(C(=O)C)CC1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)N1CCN(CC1)C(=O)C)CN(C(=O)CCC(=O)N(C)C)CCC1=CCCCC1
• InChI: InChI=1S/C31H43N5O3/c1-23-10-11-28-26(20-23)21-27(31(32-28)35-18-16-34(17-19-35)24(2)37)22-36(15-14-25-8-6-5-7-9-25)30(39)13-12-29(38)33(3)4/h8,10-11,20-21H,5-7,9,12-19,22H2,1-4H3
• InChIKey: HNUCXMYYLYRPDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N'-[2-(cyclohex-1-en-1-yl)ethyl]-N,N-dimethylbutanediamide
• IUPAC传统名: N'-{[2-(4-acetylpiperazin-1-yl)-6-methylquinolin-3-yl]methyl}-N'-[2-(cyclohex-1-en-1-yl)ethyl]-N,N-dimethylsuccinamide
• 别名: N-{[2-(4-acetyl-1-piperazinyl)-6-methyl-3-quinolinyl]methyl}-N-[2-(1-cyclohexen-1-yl)ethyl]-N',N'-dimethylsuccinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7752519
• LogD (pH = 7.4): 3.12275
• Log P: 3.1297193
• 摩尔折射率: 156.6797 cm^3
• 极化性: 60.436775 Å^3
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -5.17
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 9